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Schools

Continuum Quantum Monte Carlo Methods

September 20, 2011 to September 23, 2011
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Organisers

  • David Ceperley (University of illinois at Urbana-Champaign, USA)
  • Jeongnim Kim (Oak Ridge National Laboratory, USA)
  • Bryan Clark (Princeton University, USA)
  • Carlo Pierleoni (Physics Department, University of L'Aquila, Italy)
  • Luke Shulenburger (Sandia National Laboratories, USA)

Supports

   CECAM

Description

We will focus on  continuum methods: ground state methods such as variational, diffusion and reptation Monte Carlo and finite temperature methods: path integral Monte Carlo. The labs will teach from two modern C++ codes developed at the University of Illinois: QMCPACK and PIMC++ by the authors of those codes. The tutorial will have lectures in the morning and interactive laboratories in the afternoon.

 

We plan to have about 3 hours of lectures given every morning by D. Ceperley and afternoon labs organized by Jeongnim Kim and Bryan Clark.  The plan is:
Day 1: Introduction to Monte Carlo, Variational Monte Carlo, and trial wavefunctions.
Day 2: Diffusion Monte Carlo, Ewald Sums, Pseudopotentials, Finite Size effects, forward walking.
Day 3  Path Integral Monte Carlo for Boltzmannons and Bosons
Day 4: Reptation Monte Carlo, Path Integral Monte Carlo for Fermions, Coupled-Electron Ion MC
Day 5: Excited States, Response properties, Release Node Methods

We plan to have about 3 hours of lectures given every morning by D. Ceperley and others and afternoon labs organized by Jeongnim Kim and Bryan Clark.  The plan is:


Day 1: Introduction to Monte Carlo, Variational Monte Carlo, and trial wavefunctions, optimization.

Lab Day 1: Programming for variational Monte Carlo


Day 2: Diffusion Monte Carlo, Ewald Sums, Pseudopotentials, Finite Size effects, forward walking.

Lab Day 2: QMCPAC application to diffusion Monte Carlo

Day 3  Path Integral Monte Carlo for Boltzmannons and Bosons
Lab Day 3: PIMC++, application to helium

Day 4: Reptation Monte Carlo, Path Integral Monte Carlo for Fermions, Coupled-Electron Ion MC

Lab Day 4: Special Topics: to be arranged.

References

1. Ceperley, D. M., Path Integrals in the Theory of Condensed Helium , Rev. Mod. Phys. 67, 279 (1995).
2. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal,Quantum Monte Carlo simulations of solids, Rev. Mod. Phys. 73, 33 (2001)